Vibrational Frequencies calculated at QCISD(T)/6-31G*
| Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
| 1 |
A1 |
1236 |
1186 |
|
|
|
|
| 2 |
A1 |
830 |
796 |
|
|
|
|
| 3 |
A1 |
517 |
496 |
|
|
|
|
| 4 |
A1 |
354 |
340 |
|
|
|
|
| 5 |
A2 |
348 |
334 |
|
|
|
|
| 6 |
B1 |
891 |
855 |
|
|
|
|
| 7 |
B1 |
498 |
477 |
|
|
|
|
| 8 |
B2 |
1470 |
1410 |
|
|
|
|
| 9 |
B2 |
507 |
487 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3325.2 cm
-1
Scaled (by 0.9593) Zero Point Vibrational Energy (zpe) 3189.8 cm
-1
See section
III.C.1 List or set vibrational scaling factors
to change the scale factors used here.
See section
III.C.2
Calculate a vibrational scaling factor for a given set of molecules
to determine the least squares best scaling factor.